ChemSpider 2D Image | N-[2-(1-Piperidinyl)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide | C20H19F3N2O3

N-[2-(1-Piperidinyl)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC20H19F3N2O3
  • Average mass392.372 Da
  • Monoisotopic mass392.134766 Da
  • ChemSpider ID2228242

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzodioxole-5-carboxamide, N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-(1-Piperidinyl)-5-(trifluormethyl)phenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Piperidinyl)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[2-(1-Pipéridinyl)-5-(trifluorométhyl)phényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
792947-26-3 [RN]
Benzo[1,3]dioxole-5-carboxylic acid (2-piperidin-1-yl-5-trifluoromethyl-phenyl)-amide
N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04739340 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 727.16
    ACD/KOC (pH 5.5): 3872.32
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 738.77
    ACD/KOC (pH 7.4): 3934.20
    Polar Surface Area: 51 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 285.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.536
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5481
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  3.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.4154 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.801 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1493
      Log Koc:  3.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.991 (BCF = 97.97)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+008  hours   (9.083E+006 days)
    Half-Life from Model Lake : 2.378E+009  hours   (9.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000529        0.837        1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.527           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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